Enniatin B1

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	18eaeb66-4cfc-4f73-9fd7-4b9604a1b32a
Taxonomy	Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name	(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)	CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
SMILES (Isomeric)	CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
InChI	InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
InChI Key	UQCSETXJXJTMKO-UMURLBKASA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₅₉N₃O₉
Molecular Weight	653.80 g/mol
Exact Mass	653.42513047 g/mol
Topological Polar Surface Area (TPSA)	140.00 Å²
XlogP	6.90
Atomic LogP (AlogP)	3.54
H-Bond Acceptor	9
H-Bond Donor	0
Rotatable Bonds	7

Synonyms

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19914-20-6

UNII-I1MZD05X9S

I1MZD05X9S

(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl)

Cyclo[(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl]

CHEMBL446318

DTXSID70891861

HY-N3807

AKOS040740781

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5755	57.55%
Caco-2	-	0.7159	71.59%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4555	45.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8934	89.34%
P-glycoprotein inhibitior	+	0.7188	71.88%
P-glycoprotein substrate	-	0.7531	75.31%
CYP3A4 substrate	-	0.5966	59.66%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8703	87.03%
CYP2C9 inhibition	-	0.8027	80.27%
CYP2C19 inhibition	-	0.8192	81.92%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8944	89.44%
CYP2C8 inhibition	-	0.9899	98.99%
CYP inhibitory promiscuity	-	0.9752	97.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7607	76.07%
Carcinogenicity (trinary)	Non-required	0.6060	60.60%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.8699	86.99%
Skin irritation	-	0.7869	78.69%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6095	60.95%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8694	86.94%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5837	58.37%
Nephrotoxicity	+	0.4927	49.27%
Acute Oral Toxicity (c)	III	0.6626	66.26%
Estrogen receptor binding	+	0.7354	73.54%
Androgen receptor binding	-	0.4880	48.80%
Thyroid receptor binding	+	0.5956	59.56%
Glucocorticoid receptor binding	+	0.5814	58.14%
Aromatase binding	+	0.6030	60.30%
PPAR gamma	+	0.5974	59.74%
Honey bee toxicity	-	0.8877	88.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.6152	61.52%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.32%	91.76%
CHEMBL255	P29275	Adenosine A2b receptor	83.17%	98.59%
CHEMBL1949	P62937	Cyclophilin A	82.92%	98.57%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.07%	93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.